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CHEMBRIDGE-ZINC01218963

 MMsINC code: MMs00689937
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2c(CCC2)c(C(=O)N(CCC)CCC)c1NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C22H28N2O2S/c1-4-12-24(13-5-2)22(26)19-17-10-7-11-18(17)27-21(19)23-20(25)16-9-6-8-15(3)14-16/h6,8-9,14H,4-5,7,10-13H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=97.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -5.46549  SlogP: 5.05966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126613  Sterimol/B1: 2.09271  Sterimol/B2: 5.8508  Sterimol/B3: 6.94687
  Sterimol/B4: 7.28374  Sterimol/L: 16.0944 
 
 Surface and Volume Properties
  Accessible surface: 673.217  Positive charged surface: 441.116  Negative charged surface: 232.101  Volume: 387.875
  Hydrophobic surface: 578.439  Hydrophilic surface: 94.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.